Optimize classical force field parameters against reference data
☆12Jul 10, 2026Updated last week
Alternatives and similar repositories for descent
Users that are interested in descent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated this week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jul 13, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆26Jul 7, 2026Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- OpenFF NAGL☆22Updated this week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Jul 13, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Jul 6, 2026Updated 2 weeks ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- core data models of the Open Free Energy ecosystem☆44Jul 14, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Package for consistent reporting of relative free energy results☆42Updated this week
- Fragment molecules for quantum mechanics torsion scans☆48Jul 6, 2026Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆80Jul 6, 2026Updated 2 weeks ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 7, 2026Updated 2 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Jul 7, 2026Updated 2 weeks ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆26Jun 2, 2026Updated last month
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆187Jul 6, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 28, 2026Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- ☆40Jun 4, 2024Updated 2 years ago
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 2 months ago
- Systematic force field optimization.☆164Jun 5, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- ☆50Sep 5, 2024Updated last year
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 4 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- NumPy-based constrained Dynamic Time Warping (cDTW) module☆12Nov 25, 2014Updated 11 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- STORMM: Structure and TOpology Replica Molecular Mechanics☆84Sep 11, 2025Updated 10 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆205Jun 26, 2026Updated 3 weeks ago
- A package for all physics based/related models☆55Sep 12, 2024Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago